7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one

C19H18O5 — CID 92529317

IUPAC7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
SMILESCC1=C[C@@H](C/C(C)=C\COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7-/t16-/m1/s1
InChIKeyCFNMUZCFSDMZPQ-JQPKSGMCSA-N
MW326.35 g/mol
LogP3.38
Rot. Bonds5

About 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one

7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one (PubChem CID 92529317) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
PubChem CID92529317
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
SMILESCC1=C[C@@H](C/C(C)=C\COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7-/t16-/m1/s1
InChIKeyCFNMUZCFSDMZPQ-JQPKSGMCSA-N
XLogP3.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
CID 15463230
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
CID 162976869
4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
CID 162921781
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one?
The IUPAC name of 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one (CID 92529317) is 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one is CC1=C[C@@H](C/C(C)=C\COc2ccc3ccc(=O)oc3c2)OC1=O.
What is the InChIKey of 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one?
The InChIKey is CFNMUZCFSDMZPQ-JQPKSGMCSA-N. The full InChI is InChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7-/t16-/m1/s1.
What are the key properties of 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one?
7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one has a molecular weight of 326.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one is sourced from PubChem (CID 92529317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).